GENERAL INFO

Title: 000046439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.375877791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0379 0.4902 -0.6941 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0994 -71.3179 -76.9114 -1.7620 2.6527 -5.4038

JOB |

Energies

Energy Value Units
SCF Done: -958.375847045 Eh
Zero-point correction 0.170952 Eh
Thermal correction to Energy 0.184413 Eh
Thermal correction to Enthalpy 0.185357 Eh
Thermal correction to Gibbs Free Energy 0.127725 Eh
Sum of electronic and zero-point Energies -958.204895 Eh
Sum of electronic and thermal Energies -958.191434 Eh
Sum of electronic and thermal Enthalpies -958.190490 Eh
Sum of electronic and thermal Free Energies -958.248122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9441 0.3161 -1.0878 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9335 -72.3067 -76.4588 -2.2920 1.5352 -5.6913

Report data Creative Commons License
This HTML file Creative Commons License